2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

• ChemBase ID: 3640
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12nc([nH]c1cccc2C(=O)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N
• InChI: InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
• InChIKey: NVVWVYYHTKCIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

Database IDs

• PubChem SID: 46505442; 160967078
• PubChem CID: 1511

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.326779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9619532
• LogD (pH = 7.4): 1.9765966
• Log P: 1.9772433
• Molar Refractivity: 85.6117 cm^3
• Polarizability: 30.278986 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.04
• LOG S: -3.43
• Solubility (Water): 1.00e-01 g/l

DETAILS

DrugBank - DB04010

Drug information: experimental